EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0WBS4A4DIC
EPA CompTox	DTXSID70197597

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0WBS4A4DIC

EPA CompTox

DTXSID70197597


InChI Key	SRSOPFHQIAZPOL-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)NN2C(=O)C3=CC=CC=C3C2=O
InChI	InChI=1S/C14H10N2O2/c17-13-11-8-4-5-9-12(11)14(18)16(13)15-10-6-2-1-3-7-10/h1-9,15H

InChI Key

SRSOPFHQIAZPOL-UHFFFAOYSA-N

Smiles

C1=CC=C(C=C1)NN2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C14H10N2O2/c17-13-11-8-4-5-9-12(11)14(18)16(13)15-10-6-2-1-3-7-10/h1-9,15H

Property Name	Value
Molecular Formula	C14H10N2O2
Molecular Weight	238.07
AlogP	2.31
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	49.41
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H10N2O2

Molecular Weight

238.07

AlogP

2.31

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

49.41

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	4870-16-0
NORMAN SUSDAT
FDA SRS	0WBS4A4DIC
PubChem	101246
ChemSpider	91481.0

Resources

Reference

CAS NUMBER

4870-16-0

NORMAN SUSDAT

FDA SRS

0WBS4A4DIC

PubChem

101246

ChemSpider

91481.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N-ANILINOPHTHALIMIDE

Structure

Physicochemical Descriptors

Cross References